Title: | ch3cooch3-OTf-ts_6311+Gd_aq |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35123 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C4H6F3O5S |
Calculation type: | Geometry optimization TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1230.24621039 | Eh |
X | Y | Z | Total |
---|---|---|---|
-10.8579 | 2.3190 | -4.6733 | 12.0462 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-162.0910 | -91.3989 | -118.0872 | 14.5804 | 30.6166 | -2.6280 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1230.24621039 | Eh |
Zero-point correction | 0.114799 | Eh |
Thermal correction to Energy | 0.129539 | Eh |
Thermal correction to Enthalpy | 0.130483 | Eh |
Thermal correction to Gibbs Free Energy | 0.069631 | Eh |
Sum of electronic and zero-point Energies | -1230.131411 | Eh |
Sum of electronic and thermal Energies | -1230.116671 | Eh |
Sum of electronic and thermal Enthalpies | -1230.115727 | Eh |
Sum of electronic and thermal Free Energies | -1230.176580 | Eh |
X | Y | Z | Total |
---|---|---|---|
-10.8579 | 2.3190 | -4.6734 | 12.0462 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-162.0909 | -91.3989 | -118.0872 | 14.5803 | 30.6166 | -2.6279 |